Welcome to the Computational Chemistry List

The Computational Chemistry List (CCL) is an e-mail exploder which allows computational chemistry researchers from around the world to exchange information and experiences. It was created to promote contact between researchers involved in chemistry-related computation. This list is not restricted to any particular chemistry software or methodology; anyone is welcome to subscribe.

The Computational Chemistry List is based on a simple principle: "What anybody posts, everybody gets." All postings to this list are archived and available for downloading as described in Section 6. (However, the list of subscribers will not be made available.) By subscribing to the list, you agree to adhere to the rules outlined in this document.

Topics which may appear on the list include:

• Reporting bugs in chemistry software and possible work- arounds
• New chemistry software announcements
• Announcements of computational chemistry-related workshops and symposia
• New methods and techniques in computational chemistry
• Questions and answers about solving computational chemistry problems
• Programs and utilities
• Information on the availability of particular software, data, etc.
• Hardware-related issues relevant to the computational chemistry community
• Opinions about services and products

Topics which may not appear on this list include:

• Personal attacks
• Topics unrelated to computational chemistry
• Announcements of "vaporware"
• Annoucements of job openings or CV's. (These are handled off line-- see Section 5 for more information).
• Address inquiries, unless you have exhausted all other options. Before posting an address inquiry, you should try looking in the ACS Directory of Chemistry Departments in your library, searching the archives of CCL (especially the lists of addresses), using netfind, contacting CCL's list coordinator at jkl@ccl.net , contacting the Postmaster at the target machine, and tried everything suggested in this file on finding e-mail addresses.

Rules for commercial software announcements are described in Section 4.

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To subscribe (or unsubscribe) to the Computational Chemistry List, send a short e-mail message to chemistry-request@server.ccl.net stating your name, affiliation and e-mail address. You may also send these directly to jkl@ccl.net or JKL@OHSTPY.BITNET. Please, do not send these messages to everybody.

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The list is uncensored; nobody screens the messages before they are posted. Before you post to the list, be sure that your message is correct and adheres to the rules. Use lines shorter than 80 characters since many mailers truncate longer lines. Remember that what you post will be received by many people throughout the world. Be concise-- not everybody has superworkstations connected to a high-speed network. Try to educate and be educated. In particular, if you ask a question, you should send a summary of the responses to the list, thus allowing others to learn along with you.

The most important part of your posting is the Subject field. Your message will be rejected without it. The subject line should not be longer than 40 characters. People screen incoming e-mail by the subject line, so make it clear.

If you want to post a LONGER FILE, please, DO NOT!!! Some people check e-mail on slower modems, often at home in the evening, so please be considerate. Send your longer file to the administrator instead. It will be placed in the archives, and you only need to post a pointer and a description. The subscribers can download it from archives by all possible mechanisms (e-mail included). To post an article/message/question to the whole list, send it to chemistry@server.ccl.net. It will be distributed automatically to all subscribers.

As a courtesy to the other subscribers, it is a good idea to include your name and e-mail address at the end of your message so that people may contact you directly. The e-mail address in the message header can sometimes be mangled en route to the other subscribers; including it manually or in your signature file will ensure that others have your proper e-mail address. (On the other hand, try to keep your signature down to three or four lines; more than that wastes bandwidth.)

If you are not sure that your post is successful, or if you have problems or suggestions, contact us at chemistry-request@server.ccl.net or jkl@ccl.net or JKL@OHSTPY.BITNET. Upon receiving your message, a confirmation message is sent to you automatically. This should arrive within three or four hours; your message should appear on the list soon after that. If you do not receive a confirmation message within four hours, please let us know. Please do not repost a message without contacting us first.

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"Commercial software" is defined as any software that was sold to anyone for more than the cost of handling and documentation. A "commercial post" is defined as commercial software advertisements posted by the people who develop or sell the software. Posts responding to user questions, as well as bug reports, requests for comments, and tips on efficient software use are not considered commercial postings and are highly encouraged. Commercial software reviews or evaluations conducted or posted by people not associated with the software vendor/developer are also encouraged.

Those wishing to submit commercial posts to the list must abide by the following rules. Short (25 lines or less) commercial postings are allowed. They should include a straightforward subject line. Reposts are not allowed unless new features/releases become available. Announcements of "vaporware" (software that is not yet working or available) are not allowed.

You can submit commercial postings of any length to the list administrators at chemistry-request@server.ccl.net. It will be made available in the CCL software information for downloading.

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To limit traffic on the list to matters of general interest, announcements concerning employment opportunities (i.e. resumes, job offerings, etc.) are handled off line. Posts concerning employment opportunities should be sent to chemistry-request@server.ccl.net, jkl@ccl.net, or JKL@OHSTPY.BITNET). These announcements are available in the files positions.wanted and positions.offered, which can be obtained from our archives (see Section 6). The announcements can be of any length, but remember that people may not read a lengthy essay. When the offer is no longer current, please notify us at chemistry-request@server.ccl.net (or jkl@ccl.net or JKL@OHSTPY.BITNET) so that we may remove the announcement.

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6. Archives Of The Computational Chemistry List

You can retrieve previous postings, free software, documents, help files and more by using e-mail. To learn how, send the message described below to MAILSERV@server.ccl.net. (You can also use anonymous ftp or Gopher to access archives as described later.) The body of your message should consist of two lines:

        help chemistry
        help

        select chemistry
        ls
        cd instructions
        ls
        get help
        cd ../indexes
        get index
        cd ../jobs
        get positions.offered
        quit

To obtain more information about the archives, send the following message to MAILSERV@server.ccl.net:

        select chemistry
        get README
        quit

To retrieve a file containg all CCL posts made on a given date (e.g., Oct. 9, 1993), send:

        select chemistry
        cd archived-messages
        get 93/10/09
        quit

The postings are organized in files named after the day of original contribution in the format yy/mm/dd. The index and archives are updated automatically after each message.

The archives can be searched by keywords, regular expressions, etc. Since the syntax of the search queries is complex, the search procedures are described in a separate file, help.search. You can retrieve this file via anonymous ftp on www.ccl.net from the directory pub/chemistry/instructions or by sending the message:

       help search

to MAILSERV@server.ccl.net

If you have a question which you want to send to the list, you should perform a search on the topic before posting. Your question may have been answered on the list before; by searching first, you can save time and bandwidth by seeing if the answer is already in the archives.

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Access Through FTP

Files are also available on anonymous ftp from www.ccl.net (or 128.146.36.5). Here is how you get them using ftp:

        ftp www.ccl.net        (or ftp 128.146.36.5)
        Name: anonymous
        Password: your_e-mail_address (please !)
        ftp> cd pub/chemistry
        ftp> ls          (to get a listing of all files which are there)
        ftp> get README
        ftp> cd instructions
        ftp> get help
        ftp> quit

Here is a list of popular ftp commands:

ascii

set text mode (text files only)

binary

set binary mode (for all binary files, including compressed or archive files)

cd

change directory

get

get a file from the remote machine to your current directory (no wildcards allowed in the name)

glob

toggles the use of wildcard characters in filenames

help

list commands of ftp

ls, dir

list files in the current directory

mget

get all files fitting the pattern (wildcards allowed)

prompt

toggles asking "yes/no" for each file in mget command

pwd

tells in which directory you are now

quit, bye

end the ftp session

For example, to get a file with messages posted between June 20 and 29 of 1992 you would type:

       ftp www.ccl.net (or ftp 128.146.36.5)
       Name: anonymous
       Password: your_e-mail_address             (please !)
       ftp> cd pub/chemistry
       ftp> cd archived-messages/92/06   (all files for June 92 reside there)
       ftp> ascii                        (messages are text files)
       ftp> glob                   (you do not want to be asked for each file)
       ftp> mget 2*                (will get 20, 21, ... 29)
       ftp> quit                   (bye, bye... ccl)

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Access Through Gopher

The archives are also available on Gopher from www.ccl.net. To connect to the OSC Gopher server, type:

       gopher www.ccl.net

You can then choose the OSC Chemistry Gopher Server. You will be placed in the top directory of the CCL archives. If you wish, you may also go directly to the CCL archives by using port 73:

       gopher www.ccl.net 73

Gopher provides a useful way to scan the previous messages, since the subject lines are displayed in the menu. At some point, we will provide keyword searches within Gopher.

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The CCL now has a text-only World Wide Web home page located at /ccl-old/chemistry.text.html. The archives can be accessed from that page, or directly by going to /ccl-old/cca.text.html. There is a forms-based search engine at /ccl-old/search.text.html. Currently, the search engine only implements searches for a single regular expression-- there is no provision for tying two or more together with a logical expression. However, it can be used for simple searches, and more functionality will be added in the near future.

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The list is provided as is to computational chemistry researchers. It is provided with the intention of helping computational chemists, not making rich lawyers richer. By posting to this list you agree that the content represents your personal opinion. In no event will The Ohio Supercomputer Center (OSC), its employees and affiliates, or the list administrators be liable for the opinions or materials posted. OSC is not reviewing the materials submitted to this list and cannot stop their distribution. The software and messages distributed by the Computational Chemistry List come without any warranty. If you decide to use them, you do so at your own risk.

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	Jan K. Labanowski
	jkl@ccl.net or JKL@OHSTPY.BITNET
	Ohio Supercomputer Center
	1224 Kinnear Rd
	Columbus, OH 43212-1163
	614-292-9279 (office)
	614-292-7168 (FAX)

	David A. Tinapple
	tinapple@ccl.net
	Ohio Supercomputer Center
	1224 Kinnear Rd
	Columbus, OH 43212-1163
	614-292-3107 (office)
	614-292-7168 (fax)

This helpfile was originally written by Jan K. Labanowski. It was revamped and converted to HTML by Alan Chalker. Plaintext copies of the original helpfile and the revised helpfile are both available.

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